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Showing metabocard for (S)-Norfenfluramine (HMDB0243739)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 20:58:23 UTC
Update Date2021-09-26 22:51:00 UTC
HMDB IDHMDB0243739
Secondary Accession NumbersNone
Metabolite Identification
Common Name(S)-Norfenfluramine
Description(S)-Norfenfluramine belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Based on a literature review a significant number of articles have been published on (S)-Norfenfluramine. This compound has been identified in human blood as reported by (PMID: 31557052 ). (s)-norfenfluramine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (S)-Norfenfluramine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0243739 ((S)-Norfenfluramine)


  Mrv1652306031609482D          

 14 14  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0243739 ((S)-Norfenfluramine)

HMDB0243739
     RDKit          3D
(S)-Norfenfluramine
 26 26  0  0  0  0  0  0  0  0999 V2000
   -2.7929    0.9465    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449   -0.4002    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -1.3252    0.4405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235   -0.8934   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969   -0.0827   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014    1.1265   -0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260    1.7703   -0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407    1.2213   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588    0.0037    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6745   -0.6059    0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8478   -1.9221    0.4155 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523   -0.6437    2.2378 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8197    0.0577    0.4677 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414   -0.6165    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269    1.7946    0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8366    1.0702    0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734    0.9582   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8619   -0.3053    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6622   -1.4415   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1640   -2.1791    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849   -1.0717   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763   -1.9238    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600    1.5970   -1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091    2.7394   -1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324    1.7107   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.5849    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  2  0
 14  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
 14 26  1  0
M  END
Download

3D SDF for HMDB0243739 ((S)-Norfenfluramine)


  Mrv1652306031609482D          

 14 14  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243739

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N)CC1=CC(=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C10H12F3N/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7H,5,14H2,1H3

> <INCHI_KEY>
MLBHFBKZUPLWBD-UHFFFAOYSA-N

> <FORMULA>
C10H12F3N

> <MOLECULAR_WEIGHT>
203.208

> <EXACT_MASS>
203.092183879

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.62787434095521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[3-(trifluoromethyl)phenyl]propan-2-amine

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.682098963333333

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.990445817821072

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
49.6789

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norfenfluramine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0243739 ((S)-Norfenfluramine)

HMDB0243739
     RDKit          3D
(S)-Norfenfluramine
 26 26  0  0  0  0  0  0  0  0999 V2000
   -2.7929    0.9465    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449   -0.4002    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -1.3252    0.4405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235   -0.8934   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969   -0.0827   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014    1.1265   -0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260    1.7703   -0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407    1.2213   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588    0.0037    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6745   -0.6059    0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8478   -1.9221    0.4155 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523   -0.6437    2.2378 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8197    0.0577    0.4677 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414   -0.6165    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269    1.7946    0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8366    1.0702    0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734    0.9582   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8619   -0.3053    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6622   -1.4415   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1640   -2.1791    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849   -1.0717   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763   -1.9238    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600    1.5970   -1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091    2.7394   -1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324    1.7107   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.5849    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  2  0
 14  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
 14 26  1  0
M  END
Download

PDB for HMDB0243739 ((S)-Norfenfluramine)

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  F   UNK     0      -2.667  -1.540   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0      -2.104   0.564   0.000  0.00  0.00           F+0
HETATM   13  F   UNK     0      -0.564  -2.104   0.000  0.00  0.00           F+0
HETATM   14  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
CONECT    1    7                                                            
CONECT    2    3    4                                                       
CONECT    3    2    8                                                       
CONECT    4    2    9                                                       
CONECT    5    7    8                                                       
CONECT    6    8    9                                                       
CONECT    7    1    5   14                                                  
CONECT    8    3    5    6                                                  
CONECT    9    4    6   10                                                  
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    7                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0243739 ((S)-Norfenfluramine)

COMPND    HMDB0243739
HETATM    1  C1  UNL     1      -2.793   0.947   0.022  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.245  -0.400   0.473  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.332  -1.325   0.441  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.123  -0.893  -0.383  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.097  -0.083  -0.369  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.201   1.126  -0.977  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.426   1.770  -0.960  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.541   1.221  -0.356  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.459   0.004   0.260  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.675  -0.606   0.882  1.00  0.00           C  
HETATM   11  F1  UNL     1       3.848  -1.922   0.416  1.00  0.00           F  
HETATM   12  F2  UNL     1       3.652  -0.644   2.238  1.00  0.00           F  
HETATM   13  F3  UNL     1       4.820   0.058   0.468  1.00  0.00           F  
HETATM   14  C10 UNL     1       1.241  -0.616   0.242  1.00  0.00           C  
HETATM   15  H1  UNL     1      -2.227   1.795   0.396  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.837   1.070   0.371  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.873   0.958  -1.100  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.862  -0.305   1.522  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.662  -1.441  -0.530  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.164  -2.179   0.985  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.485  -1.072  -1.424  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.876  -1.924   0.008  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.660   1.597  -1.477  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.509   2.739  -1.416  1.00  0.00           H  
HETATM   25  H11 UNL     1       3.532   1.711  -0.346  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.139  -1.585   0.747  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   18
CONECT    3   19   20
CONECT    4    5   21   22
CONECT    5    6    6   14
CONECT    6    7   23
CONECT    7    8    8   24
CONECT    8    9   25
CONECT    9   10   14   14
CONECT   10   11   12   13
CONECT   14   26
END
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SMILES for HMDB0243739 ((S)-Norfenfluramine)

CC(N)CC1=CC(=CC=C1)C(F)(F)F
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INCHI for HMDB0243739 ((S)-Norfenfluramine)

InChI=1S/C10H12F3N/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7H,5,14H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
DexnorfenfluramineHMDB
NordexfenfluramineHMDB
Chemical FormulaC10H12F3N
Average Molecular Weight203.208
Monoisotopic Molecular Weight203.092183879
IUPAC Name1-[3-(trifluoromethyl)phenyl]propan-2-amine
Traditional Namenorfenfluramine
CAS Registry NumberNot Available
SMILES
CC(N)CC1=CC(=CC=C1)C(F)(F)F
InChI Identifier
InChI=1S/C10H12F3N/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7H,5,14H2,1H3
InChI KeyMLBHFBKZUPLWBD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenethylamines
Direct ParentAmphetamines and derivatives
Alternative Parents
Substituents
  • Amphetamine or derivatives
  • Trifluoromethylbenzene
  • Phenylpropane
  • Aralkylamine
  • Alkyl fluoride
  • Hydrocarbon derivative
  • Primary amine
  • Organopnictogen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Amine
  • Alkyl halide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.6ALOGPS
logP2.68ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)9.99ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity49.68 m³·mol⁻¹ChemAxon
Polarizability18.63 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+146.93130932474
DeepCCS[M-H]-144.57330932474
DeepCCS[M-2H]-179.19530932474
DeepCCS[M+Na]+154.61330932474
AllCCS[M+H]+145.432859911
AllCCS[M+H-H2O]+141.532859911
AllCCS[M+NH4]+149.032859911
AllCCS[M+Na]+150.032859911
AllCCS[M-H]-141.532859911
AllCCS[M+Na-2H]-142.232859911
AllCCS[M+HCOO]-143.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(S)-NorfenfluramineCC(N)CC1=CC(=CC=C1)C(F)(F)F1627.8Standard polar33892256
(S)-NorfenfluramineCC(N)CC1=CC(=CC=C1)C(F)(F)F1130.6Standard non polar33892256
(S)-NorfenfluramineCC(N)CC1=CC(=CC=C1)C(F)(F)F1139.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(S)-Norfenfluramine,1TMS,isomer #1CC(CC1=CC=CC(C(F)(F)F)=C1)N[Si](C)(C)C1299.7Semi standard non polar33892256
(S)-Norfenfluramine,1TMS,isomer #1CC(CC1=CC=CC(C(F)(F)F)=C1)N[Si](C)(C)C1395.8Standard non polar33892256
(S)-Norfenfluramine,1TMS,isomer #1CC(CC1=CC=CC(C(F)(F)F)=C1)N[Si](C)(C)C1418.0Standard polar33892256
(S)-Norfenfluramine,2TMS,isomer #1CC(CC1=CC=CC(C(F)(F)F)=C1)N([Si](C)(C)C)[Si](C)(C)C1503.0Semi standard non polar33892256
(S)-Norfenfluramine,2TMS,isomer #1CC(CC1=CC=CC(C(F)(F)F)=C1)N([Si](C)(C)C)[Si](C)(C)C1573.0Standard non polar33892256
(S)-Norfenfluramine,2TMS,isomer #1CC(CC1=CC=CC(C(F)(F)F)=C1)N([Si](C)(C)C)[Si](C)(C)C1454.6Standard polar33892256
(S)-Norfenfluramine,1TBDMS,isomer #1CC(CC1=CC=CC(C(F)(F)F)=C1)N[Si](C)(C)C(C)(C)C1519.9Semi standard non polar33892256
(S)-Norfenfluramine,1TBDMS,isomer #1CC(CC1=CC=CC(C(F)(F)F)=C1)N[Si](C)(C)C(C)(C)C1599.9Standard non polar33892256
(S)-Norfenfluramine,1TBDMS,isomer #1CC(CC1=CC=CC(C(F)(F)F)=C1)N[Si](C)(C)C(C)(C)C1575.7Standard polar33892256
(S)-Norfenfluramine,2TBDMS,isomer #1CC(CC1=CC=CC(C(F)(F)F)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1934.9Semi standard non polar33892256
(S)-Norfenfluramine,2TBDMS,isomer #1CC(CC1=CC=CC(C(F)(F)F)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1964.1Standard non polar33892256
(S)-Norfenfluramine,2TBDMS,isomer #1CC(CC1=CC=CC(C(F)(F)F)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1691.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (S)-Norfenfluramine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9700000000-921525811964d40026322021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-Norfenfluramine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - (S)-Norfenfluramine 30V, Positive-QTOFsplash10-0a4r-0900000000-3ea85368e3ab3ad460702021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (S)-Norfenfluramine 45V, Positive-QTOFsplash10-0a4i-0900000000-724d390d763c9f9ab18d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (S)-Norfenfluramine 15V, Positive-QTOFsplash10-0k9i-0920000000-922283a731df58f107392021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (S)-Norfenfluramine 60V, Positive-QTOFsplash10-0a4i-0900000000-0cf4e5a6ac6da7f8f6932021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (S)-Norfenfluramine 10V, Positive-QTOFsplash10-0k9i-0950000000-d3b41d2cf3851dfe86cb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (S)-Norfenfluramine 40V, Positive-QTOFsplash10-0a4i-0900000000-ee9db00d59d6e635e6dc2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (S)-Norfenfluramine 20V, Positive-QTOFsplash10-0a4i-0900000000-b59b36a1098c24acb4e62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (S)-Norfenfluramine 75V, Positive-QTOFsplash10-0a4i-0900000000-2b2d88812cb0ae40d9d92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (S)-Norfenfluramine 90V, Positive-QTOFsplash10-0a4i-0900000000-2be76680f7b3ffa036752021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (S)-Norfenfluramine 30V, Positive-QTOFsplash10-0a4i-0900000000-83884c778e89eac5d9662021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (S)-Norfenfluramine 40V, Positive-QTOFsplash10-0a4i-0900000000-83a731153c923d0d97022021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (S)-Norfenfluramine 120V, Positive-QTOFsplash10-0a4i-1900000000-1af38c7b708edb0da18a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (S)-Norfenfluramine 50V, Positive-QTOFsplash10-0a4i-0900000000-b16393eb870d6f878a222021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Norfenfluramine 10V, Positive-QTOFsplash10-0udr-0790000000-53069bd967dc449bd3b92019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Norfenfluramine 20V, Positive-QTOFsplash10-0f79-0940000000-fac992038cb2b64716752019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Norfenfluramine 40V, Positive-QTOFsplash10-014r-3900000000-909804ce1a3a277ca1f52019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Norfenfluramine 10V, Negative-QTOFsplash10-0udi-0190000000-af4f36f8404055c5612d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Norfenfluramine 20V, Negative-QTOFsplash10-0udi-0490000000-b3a34a351016e69eb9212019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Norfenfluramine 40V, Negative-QTOFsplash10-015i-0900000000-1845fc4fd527626df2972019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Norfenfluramine 10V, Positive-QTOFsplash10-0udr-0690000000-7bb41ab625c1fd8c9e202021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Norfenfluramine 20V, Positive-QTOFsplash10-0udi-1790000000-450f0397e1017e9d339e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Norfenfluramine 40V, Positive-QTOFsplash10-0aou-7900000000-1303a2ea2834b23e86652021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Norfenfluramine 10V, Negative-QTOFsplash10-0udi-0190000000-ce9f19c24d01cb87c8df2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Norfenfluramine 20V, Negative-QTOFsplash10-0pb9-2950000000-b5d2869a6ab13ef4c0302021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Norfenfluramine 40V, Negative-QTOFsplash10-0a4i-1900000000-d5882fffe4e8cc4f63c62021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID15108
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15897
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]